REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wdp_1_C DATA FIRST_RESID 31 DATA SEQUENCE FDPAEKYKMD HRRRGIALIF NHERFFWHLT LPERRGTCAD RDNLTRRFSD DATA SEQUENCE LGFEVKCFND LKAEELLLKI HEVSTVSHAD ADCFVCVFLS HGEGNHIYAY DATA SEQUENCE DAKIEIQTLT GLFKGDKCHS LVGKPKIFII QACRGXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XAGADFLMCY SVAEGYYSHR ETVNGSWYIQ DATA SEQUENCE DLCEMLGKYG SSLEFTELLT LVNRKVSQRR VDFCKDPSAI GKKQVPCFAS DATA SEQUENCE MLTKKLHFFP KSN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 31 F HA 0.000 nan 4.527 nan 0.000 0.279 31 F C 0.000 175.798 175.800 -0.004 0.000 0.967 31 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 31 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 32 D N 7.530 127.586 120.400 -0.572 0.000 2.469 32 D HA 0.505 5.681 4.640 0.893 0.000 0.251 32 D C -2.128 173.937 176.300 -0.392 0.000 1.173 32 D CA -2.280 51.537 54.000 -0.305 0.000 0.882 32 D CB 2.348 43.023 40.800 -0.208 0.000 1.129 32 D HN 0.189 nan 8.370 nan 0.000 0.549 33 P HA -0.019 nan 4.420 nan 0.000 0.220 33 P C 0.553 177.824 177.300 -0.048 0.000 1.144 33 P CA 0.763 63.854 63.100 -0.015 0.000 0.800 33 P CB 0.326 32.075 31.700 0.081 0.000 0.772 34 A N -1.003 121.779 122.820 -0.064 0.000 2.465 34 A HA 0.101 4.957 4.320 0.893 0.000 0.255 34 A C 0.755 178.305 177.584 -0.056 0.000 1.274 34 A CA -0.315 51.705 52.037 -0.029 0.000 0.920 34 A CB -0.809 18.190 19.000 -0.000 0.000 1.033 34 A HN 0.127 nan 8.150 nan 0.000 0.516 35 E N 1.818 121.936 120.200 -0.136 0.000 2.452 35 E HA 0.161 5.046 4.350 0.893 0.000 0.261 35 E C -0.032 176.495 176.600 -0.123 0.000 0.987 35 E CA 0.214 56.522 56.400 -0.153 0.000 0.926 35 E CB 0.362 29.913 29.700 -0.248 0.000 0.934 35 E HN 0.565 nan 8.360 nan 0.000 0.452 36 K N 2.877 123.227 120.400 -0.084 0.000 2.400 36 K HA 0.252 5.108 4.320 0.893 0.000 0.246 36 K C -1.136 175.415 176.600 -0.082 0.000 0.995 36 K CA -0.918 55.342 56.287 -0.044 0.000 0.840 36 K CB 0.689 33.260 32.500 0.117 0.000 1.293 36 K HN 0.286 nan 8.250 nan 0.000 0.445 37 Y N 1.619 121.918 120.300 -0.002 0.000 2.597 37 Y HA 0.013 5.099 4.550 0.893 0.000 0.336 37 Y C 0.388 176.306 175.900 0.029 0.000 1.216 37 Y CA 0.266 58.367 58.100 0.003 0.000 1.463 37 Y CB 0.574 39.016 38.460 -0.031 0.000 1.303 37 Y HN 0.322 nan 8.280 nan 0.000 0.576 38 K N 4.153 124.688 120.400 0.225 0.000 2.378 38 K HA 0.131 4.986 4.320 0.893 0.000 0.288 38 K C -0.222 176.517 176.600 0.231 0.000 1.057 38 K CA 0.141 56.527 56.287 0.165 0.000 0.971 38 K CB 0.293 32.861 32.500 0.114 0.000 0.975 38 K HN 0.545 nan 8.250 nan 0.000 0.475 39 M N 3.426 123.123 119.600 0.161 0.000 2.959 39 M HA 0.045 5.061 4.480 0.893 0.000 0.337 39 M C -0.338 176.046 176.300 0.140 0.000 1.220 39 M CA -0.187 55.216 55.300 0.172 0.000 0.893 39 M CB -0.024 32.634 32.600 0.096 0.000 1.322 39 M HN 0.486 nan 8.290 nan 0.000 0.519 40 D N -1.613 118.826 120.400 0.066 0.000 2.623 40 D HA 0.153 5.328 4.640 0.893 0.000 0.252 40 D C 0.062 176.293 176.300 -0.115 0.000 1.294 40 D CA -0.198 53.781 54.000 -0.036 0.000 0.824 40 D CB -0.300 40.455 40.800 -0.074 0.000 1.070 40 D HN 0.216 nan 8.370 nan 0.000 0.487 41 H N -0.015 119.061 119.070 0.010 0.000 2.597 41 H HA 0.339 5.431 4.556 0.893 0.000 0.370 41 H C 1.547 176.873 175.328 -0.003 0.000 1.281 41 H CA -0.364 55.688 56.048 0.006 0.000 1.422 41 H CB 1.327 31.094 29.762 0.009 0.000 1.524 41 H HN -0.146 nan 8.280 nan 0.000 0.607 42 R N 0.095 120.665 120.500 0.116 0.000 2.091 42 R HA -0.032 4.844 4.340 0.893 0.000 0.238 42 R C -0.163 176.159 176.300 0.038 0.000 1.136 42 R CA 1.389 57.521 56.100 0.054 0.000 0.959 42 R CB 0.262 30.588 30.300 0.044 0.000 0.856 42 R HN 0.514 nan 8.270 nan 0.000 0.437 43 R N -0.905 119.620 120.500 0.041 0.000 2.740 43 R HA 0.191 5.067 4.340 0.893 0.000 0.282 43 R C 0.364 176.630 176.300 -0.055 0.000 0.969 43 R CA -0.811 55.283 56.100 -0.011 0.000 0.918 43 R CB 1.427 31.717 30.300 -0.016 0.000 1.175 43 R HN -0.056 nan 8.270 nan 0.000 0.464 44 R N 0.963 121.373 120.500 -0.150 0.000 2.066 44 R HA 0.016 4.891 4.340 0.893 0.000 0.232 44 R C 0.421 176.523 176.300 -0.330 0.000 1.131 44 R CA 1.967 57.873 56.100 -0.324 0.000 0.955 44 R CB -0.186 29.722 30.300 -0.653 0.000 0.851 44 R HN 0.913 nan 8.270 nan 0.000 0.432 45 G N -1.753 106.920 108.800 -0.213 0.000 2.347 45 G HA2 0.026 4.522 3.960 0.893 0.000 0.341 45 G HA3 0.026 4.522 3.960 0.893 0.000 0.341 45 G C -1.199 173.765 174.900 0.107 0.000 1.287 45 G CA -0.494 44.594 45.100 -0.020 0.000 0.984 45 G HN 0.130 nan 8.290 nan 0.000 0.526 46 I N 1.186 121.878 120.570 0.204 0.000 2.472 46 I HA 0.531 5.237 4.170 0.893 0.000 0.290 46 I C 0.921 177.013 176.117 -0.041 0.000 1.016 46 I CA -0.121 61.273 61.300 0.157 0.000 1.348 46 I CB 1.652 39.800 38.000 0.247 0.000 1.417 46 I HN 0.880 nan 8.210 nan 0.000 0.521 47 A N 7.732 130.444 122.820 -0.181 0.000 2.267 47 A HA 0.533 5.389 4.320 0.893 0.000 0.315 47 A C -0.733 176.563 177.584 -0.481 0.000 1.297 47 A CA -0.478 51.167 52.037 -0.653 0.000 0.865 47 A CB 0.586 19.018 19.000 -0.946 0.000 1.165 47 A HN 0.734 nan 8.150 nan 0.000 0.513 48 L N 4.387 125.280 121.223 -0.551 0.000 2.260 48 L HA 0.537 5.413 4.340 0.893 0.000 0.289 48 L C -0.954 175.697 176.870 -0.365 0.000 1.057 48 L CA -0.525 54.134 54.840 -0.302 0.000 0.811 48 L CB 0.417 42.421 42.059 -0.092 0.000 1.184 48 L HN 0.631 nan 8.230 nan 0.000 0.429 49 I N 5.902 126.272 120.570 -0.333 0.000 2.306 49 I HA 0.177 4.883 4.170 0.893 0.000 0.288 49 I C -0.720 175.181 176.117 -0.361 0.000 1.036 49 I CA -0.241 60.882 61.300 -0.295 0.000 1.221 49 I CB 0.832 38.692 38.000 -0.233 0.000 1.385 49 I HN 0.490 nan 8.210 nan 0.000 0.472 50 F N 6.865 126.543 119.950 -0.452 0.000 2.385 50 F HA 0.403 5.464 4.527 0.891 0.000 0.360 50 F C -0.039 175.493 175.800 -0.447 0.000 1.122 50 F CA -0.450 57.235 58.000 -0.525 0.000 1.090 50 F CB 0.657 39.449 39.000 -0.346 0.000 1.150 50 F HN 0.370 nan 8.300 nan 0.000 0.472 51 N N 3.747 122.006 118.700 -0.735 0.000 2.439 51 N HA 0.087 5.363 4.740 0.893 0.000 0.249 51 N C -1.258 173.883 175.510 -0.614 0.000 1.003 51 N CA -0.521 52.200 53.050 -0.548 0.000 0.942 51 N CB 0.283 38.543 38.487 -0.377 0.000 1.115 51 N HN 0.509 nan 8.380 nan 0.000 0.505 52 H N 2.383 121.107 119.070 -0.578 0.000 2.934 52 H HA 0.177 5.267 4.556 0.891 0.000 0.273 52 H C 0.111 175.400 175.328 -0.064 0.000 1.121 52 H CA 0.227 56.075 56.048 -0.333 0.000 1.451 52 H CB 0.470 30.015 29.762 -0.362 0.000 1.469 52 H HN 0.571 nan 8.280 nan 0.000 0.476 53 E N 4.139 124.234 120.200 -0.176 0.000 2.391 53 E HA 0.013 4.899 4.350 0.893 0.000 0.206 53 E C 0.450 176.957 176.600 -0.155 0.000 0.851 53 E CA -0.061 56.260 56.400 -0.132 0.000 1.059 53 E CB 0.364 29.992 29.700 -0.120 0.000 1.065 53 E HN 0.710 nan 8.360 nan 0.000 0.512 54 R N 0.803 121.173 120.500 -0.217 0.000 2.590 54 R HA 0.065 4.940 4.340 0.893 0.000 0.274 54 R C -0.493 175.548 176.300 -0.431 0.000 1.061 54 R CA -0.026 55.794 56.100 -0.467 0.000 1.081 54 R CB -0.125 29.714 30.300 -0.768 0.000 0.984 54 R HN -0.136 nan 8.270 nan 0.000 0.448 55 F N -1.341 118.426 119.950 -0.305 0.000 2.965 55 F HA -0.181 4.880 4.527 0.891 0.000 0.287 55 F C -0.869 174.450 175.800 -0.802 0.000 0.790 55 F CA 0.292 57.857 58.000 -0.726 0.000 1.279 55 F CB -2.408 36.529 39.000 -0.105 0.000 1.409 55 F HN 0.582 nan 8.300 nan 0.000 0.446 56 F N 0.928 120.339 119.950 -0.898 0.000 2.563 56 F HA 0.752 5.813 4.527 0.890 0.000 0.316 56 F C -0.230 175.101 175.800 -0.781 0.000 1.076 56 F CA -1.249 56.241 58.000 -0.850 0.000 0.921 56 F CB 1.361 39.919 39.000 -0.736 0.000 1.209 56 F HN -0.022 nan 8.300 nan 0.000 0.462 57 W N 2.296 123.380 121.300 -0.359 0.000 3.179 57 W HA 0.284 5.481 4.660 0.895 0.000 0.372 57 W C -0.221 176.041 176.519 -0.428 0.000 1.137 57 W CA -0.389 56.798 57.345 -0.262 0.000 1.100 57 W CB 0.397 29.689 29.460 -0.280 0.000 1.503 57 W HN 0.573 nan 8.180 nan 0.000 0.601 58 H N -0.894 118.151 119.070 -0.041 0.000 3.434 58 H HA -0.141 4.952 4.556 0.894 0.000 0.191 58 H C 0.153 175.447 175.328 -0.056 0.000 1.037 58 H CA 0.406 56.366 56.048 -0.146 0.000 1.187 58 H CB -1.439 28.108 29.762 -0.358 0.000 1.080 58 H HN 0.035 nan 8.280 nan 0.000 0.338 59 L N 4.066 125.365 121.223 0.126 0.000 2.704 59 L HA 0.069 4.945 4.340 0.893 0.000 0.279 59 L C 1.448 178.357 176.870 0.067 0.000 1.147 59 L CA 1.345 56.254 54.840 0.115 0.000 0.994 59 L CB -0.616 41.481 42.059 0.064 0.000 1.332 59 L HN 0.434 nan 8.230 nan 0.000 0.471 60 T N 0.726 115.317 114.554 0.062 0.000 2.754 60 T HA 0.164 5.050 4.350 0.893 0.000 0.286 60 T C 1.240 175.954 174.700 0.024 0.000 0.997 60 T CA -0.601 61.520 62.100 0.035 0.000 0.982 60 T CB 1.162 70.043 68.868 0.022 0.000 1.027 60 T HN 0.401 nan 8.240 nan 0.000 0.529 61 L N 1.503 122.737 121.223 0.018 0.000 2.044 61 L HA 0.220 5.096 4.340 0.893 0.000 0.205 61 L C -0.830 176.050 176.870 0.017 0.000 1.075 61 L CA 1.197 56.046 54.840 0.016 0.000 0.747 61 L CB -1.473 40.593 42.059 0.012 0.000 0.903 61 L HN 0.527 nan 8.230 nan 0.000 0.435 62 P HA -0.233 nan 4.420 nan 0.000 0.217 62 P C 1.278 178.596 177.300 0.029 0.000 1.158 62 P CA 1.819 64.929 63.100 0.017 0.000 0.887 62 P CB 0.025 31.730 31.700 0.009 0.000 0.792 63 E N -1.120 119.102 120.200 0.036 0.000 2.047 63 E HA -0.176 4.710 4.350 0.893 0.000 0.191 63 E C 2.313 178.974 176.600 0.102 0.000 0.987 63 E CA 0.846 57.288 56.400 0.070 0.000 0.799 63 E CB -0.317 29.371 29.700 -0.021 0.000 0.752 63 E HN 0.106 nan 8.360 nan 0.000 0.449 64 R N 0.688 121.214 120.500 0.044 0.000 2.092 64 R HA -0.056 4.820 4.340 0.893 0.000 0.231 64 R C 2.215 178.533 176.300 0.031 0.000 1.119 64 R CA 1.128 57.255 56.100 0.046 0.000 0.970 64 R CB 0.120 30.432 30.300 0.019 0.000 0.864 64 R HN -0.027 nan 8.270 nan 0.000 0.440 65 R N -0.963 119.551 120.500 0.022 0.000 2.090 65 R HA 0.017 4.893 4.340 0.893 0.000 0.228 65 R C 2.263 178.568 176.300 0.007 0.000 1.110 65 R CA 1.214 57.321 56.100 0.011 0.000 0.973 65 R CB -0.359 29.946 30.300 0.009 0.000 0.869 65 R HN 0.335 nan 8.270 nan 0.000 0.440 66 G N -0.284 108.525 108.800 0.015 0.000 2.446 66 G HA2 -0.271 4.225 3.960 0.893 0.000 0.217 66 G HA3 -0.271 4.225 3.960 0.893 0.000 0.217 66 G C 1.327 176.217 174.900 -0.017 0.000 1.168 66 G CA 1.403 46.507 45.100 0.006 0.000 0.771 66 G HN 0.253 nan 8.290 nan 0.000 0.551 67 T N 0.378 114.916 114.554 -0.026 0.000 2.674 67 T HA -0.182 4.704 4.350 0.893 0.000 0.265 67 T C 2.487 177.144 174.700 -0.072 0.000 1.039 67 T CA 1.452 63.499 62.100 -0.088 0.000 1.150 67 T CB -0.541 68.257 68.868 -0.117 0.000 0.864 67 T HN 0.366 nan 8.240 nan 0.000 0.427 68 C N 1.665 120.938 119.300 -0.044 0.000 2.422 68 C HA 0.140 5.136 4.460 0.893 0.000 0.279 68 C C 3.169 178.137 174.990 -0.036 0.000 1.305 68 C CA 0.061 59.053 59.018 -0.043 0.000 1.757 68 C CB -1.538 26.185 27.740 -0.029 0.000 1.962 68 C HN 0.649 nan 8.230 nan 0.000 0.499 69 A N 1.297 124.101 122.820 -0.027 0.000 1.865 69 A HA -0.238 4.618 4.320 0.893 0.000 0.217 69 A C 1.842 179.409 177.584 -0.027 0.000 1.191 69 A CA 2.344 54.368 52.037 -0.022 0.000 0.623 69 A CB -0.719 18.273 19.000 -0.012 0.000 0.826 69 A HN 0.516 nan 8.150 nan 0.000 0.444 70 D N -0.910 119.472 120.400 -0.030 0.000 2.092 70 D HA -0.185 4.991 4.640 0.893 0.000 0.193 70 D C 2.083 178.360 176.300 -0.038 0.000 0.994 70 D CA 1.553 55.536 54.000 -0.028 0.000 0.828 70 D CB -0.438 40.344 40.800 -0.030 0.000 0.963 70 D HN 0.521 nan 8.370 nan 0.000 0.450 71 R N 0.631 121.097 120.500 -0.057 0.000 2.113 71 R HA -0.183 4.693 4.340 0.893 0.000 0.244 71 R C 1.412 177.685 176.300 -0.046 0.000 1.142 71 R CA 1.922 57.984 56.100 -0.064 0.000 0.953 71 R CB -0.012 30.238 30.300 -0.082 0.000 0.860 71 R HN 0.080 nan 8.270 nan 0.000 0.438 72 D N -0.169 120.207 120.400 -0.039 0.000 2.123 72 D HA -0.132 5.044 4.640 0.893 0.000 0.200 72 D C 1.579 177.859 176.300 -0.033 0.000 0.976 72 D CA 0.823 54.804 54.000 -0.033 0.000 0.831 72 D CB -0.551 40.232 40.800 -0.029 0.000 0.974 72 D HN 0.231 nan 8.370 nan 0.000 0.469 73 N N 0.656 119.334 118.700 -0.036 0.000 2.043 73 N HA -0.097 5.179 4.740 0.893 0.000 0.193 73 N C 1.943 177.421 175.510 -0.054 0.000 1.037 73 N CA 0.720 53.742 53.050 -0.047 0.000 0.851 73 N CB -0.378 38.082 38.487 -0.046 0.000 1.027 73 N HN 0.159 nan 8.380 nan 0.000 0.422 74 L N 0.007 121.214 121.223 -0.027 0.000 2.083 74 L HA -0.132 4.744 4.340 0.893 0.000 0.209 74 L C 2.221 179.132 176.870 0.068 0.000 1.083 74 L CA 1.145 56.004 54.840 0.032 0.000 0.752 74 L CB -0.641 41.463 42.059 0.075 0.000 0.899 74 L HN 0.167 nan 8.230 nan 0.000 0.433 75 T N -0.941 113.623 114.554 0.015 0.000 2.708 75 T HA -0.233 4.653 4.350 0.893 0.000 0.266 75 T C 2.016 176.722 174.700 0.010 0.000 1.037 75 T CA 1.391 63.499 62.100 0.013 0.000 1.146 75 T CB -0.184 68.676 68.868 -0.013 0.000 0.865 75 T HN 0.281 nan 8.240 nan 0.000 0.435 76 R N 0.666 121.153 120.500 -0.022 0.000 2.066 76 R HA -0.067 4.808 4.340 0.893 0.000 0.232 76 R C 2.504 178.763 176.300 -0.068 0.000 1.131 76 R CA 1.056 57.134 56.100 -0.037 0.000 0.955 76 R CB -0.017 30.255 30.300 -0.047 0.000 0.851 76 R HN 0.160 nan 8.270 nan 0.000 0.432 77 R N -0.057 120.364 120.500 -0.131 0.000 2.073 77 R HA -0.130 4.746 4.340 0.893 0.000 0.234 77 R C 2.210 178.331 176.300 -0.299 0.000 1.134 77 R CA 1.401 57.347 56.100 -0.257 0.000 0.952 77 R CB -0.935 29.127 30.300 -0.396 0.000 0.850 77 R HN 0.272 nan 8.270 nan 0.000 0.433 78 F N 1.115 120.973 119.950 -0.152 0.000 2.206 78 F HA -0.047 5.015 4.527 0.890 0.000 0.298 78 F C 2.587 178.396 175.800 0.015 0.000 1.090 78 F CA 1.009 58.900 58.000 -0.182 0.000 1.323 78 F CB -0.426 38.307 39.000 -0.445 0.000 1.028 78 F HN -0.062 nan 8.300 nan 0.000 0.492 79 S N -0.311 115.466 115.700 0.129 0.000 2.382 79 S HA -0.180 4.826 4.470 0.893 0.000 0.228 79 S C 1.536 176.175 174.600 0.065 0.000 1.027 79 S CA 1.402 59.662 58.200 0.100 0.000 0.991 79 S CB -0.325 62.903 63.200 0.047 0.000 0.823 79 S HN 0.315 nan 8.310 nan 0.000 0.469 80 D N 1.232 121.645 120.400 0.021 0.000 2.264 80 D HA 0.026 5.202 4.640 0.893 0.000 0.208 80 D C 1.324 177.632 176.300 0.014 0.000 0.966 80 D CA 0.608 54.608 54.000 -0.000 0.000 0.864 80 D CB -0.150 40.628 40.800 -0.037 0.000 0.933 80 D HN 0.330 nan 8.370 nan 0.000 0.499 81 L N -0.863 120.384 121.223 0.040 0.000 2.612 81 L HA 0.198 5.073 4.340 0.893 0.000 0.230 81 L C 1.491 178.368 176.870 0.012 0.000 1.140 81 L CA 0.337 55.207 54.840 0.051 0.000 0.896 81 L CB 0.122 42.204 42.059 0.038 0.000 1.065 81 L HN 0.141 nan 8.230 nan 0.000 0.447 82 G N -0.780 108.033 108.800 0.022 0.000 2.195 82 G HA2 -0.273 4.223 3.960 0.893 0.000 0.224 82 G HA3 -0.273 4.223 3.960 0.893 0.000 0.224 82 G C 0.203 175.038 174.900 -0.108 0.000 0.990 82 G CA -0.557 44.501 45.100 -0.070 0.000 0.639 82 G HN 0.157 nan 8.290 nan 0.000 0.514 83 F N 1.391 121.314 119.950 -0.045 0.000 2.450 83 F HA 0.474 5.538 4.527 0.895 0.000 0.339 83 F C 1.069 176.840 175.800 -0.049 0.000 1.146 83 F CA 0.171 58.130 58.000 -0.068 0.000 1.267 83 F CB 0.743 39.671 39.000 -0.120 0.000 1.178 83 F HN 0.141 nan 8.300 nan 0.000 0.585 84 E N 2.012 122.295 120.200 0.138 0.000 2.044 84 E HA 0.346 5.232 4.350 0.893 0.000 0.282 84 E C -1.440 175.198 176.600 0.064 0.000 1.031 84 E CA -0.490 55.956 56.400 0.077 0.000 0.824 84 E CB 0.778 30.506 29.700 0.047 0.000 1.076 84 E HN 0.387 nan 8.360 nan 0.000 0.395 85 V N 5.723 125.660 119.914 0.037 0.000 2.461 85 V HA 0.241 4.896 4.120 0.893 0.000 0.275 85 V C 0.047 176.137 176.094 -0.007 0.000 1.047 85 V CA -0.361 61.927 62.300 -0.021 0.000 0.955 85 V CB 1.124 32.934 31.823 -0.021 0.000 0.988 85 V HN 0.589 nan 8.190 nan 0.000 0.471 86 K N 3.672 124.059 120.400 -0.021 0.000 2.463 86 K HA 0.507 5.362 4.320 0.893 0.000 0.255 86 K C -1.130 175.463 176.600 -0.011 0.000 0.942 86 K CA -0.270 56.047 56.287 0.049 0.000 0.814 86 K CB 1.789 34.378 32.500 0.149 0.000 1.122 86 K HN 0.683 nan 8.250 nan 0.000 0.425 87 C N 3.805 123.106 119.300 0.001 0.000 2.376 87 C HA 0.812 5.808 4.460 0.893 0.000 0.335 87 C C -0.157 174.845 174.990 0.019 0.000 1.229 87 C CA -0.729 58.227 59.018 -0.104 0.000 1.867 87 C CB -0.829 26.858 27.740 -0.087 0.000 2.319 87 C HN 0.845 nan 8.230 nan 0.000 0.515 88 F N 1.150 121.058 119.950 -0.072 0.000 2.817 88 F HA 0.741 5.805 4.527 0.895 0.000 0.317 88 F C -0.935 174.689 175.800 -0.294 0.000 1.168 88 F CA -1.108 56.822 58.000 -0.116 0.000 0.911 88 F CB 0.838 39.815 39.000 -0.038 0.000 1.337 88 F HN 0.545 nan 8.300 nan 0.000 0.464 89 N N -1.524 117.194 118.700 0.030 0.000 2.761 89 N HA 0.447 5.723 4.740 0.893 0.000 0.283 89 N C -1.063 174.342 175.510 -0.175 0.000 1.377 89 N CA -0.368 52.503 53.050 -0.297 0.000 0.791 89 N CB 1.119 39.465 38.487 -0.235 0.000 1.540 89 N HN 0.675 nan 8.380 nan 0.000 0.539 90 D N -0.892 119.365 120.400 -0.239 0.000 2.402 90 D HA 0.151 5.327 4.640 0.893 0.000 0.216 90 D C 1.114 177.378 176.300 -0.059 0.000 1.128 90 D CA -0.166 53.804 54.000 -0.050 0.000 0.833 90 D CB -0.326 40.534 40.800 0.100 0.000 0.971 90 D HN 0.463 nan 8.370 nan 0.000 0.503 91 L N -0.468 120.703 121.223 -0.086 0.000 2.079 91 L HA -0.075 4.801 4.340 0.893 0.000 0.210 91 L C 1.380 178.221 176.870 -0.048 0.000 1.081 91 L CA 1.002 55.792 54.840 -0.083 0.000 0.752 91 L CB -0.190 41.833 42.059 -0.060 0.000 0.896 91 L HN -0.035 nan 8.230 nan 0.000 0.433 92 K N -0.155 120.231 120.400 -0.023 0.000 2.478 92 K HA 0.329 5.185 4.320 0.893 0.000 0.236 92 K C 0.914 177.519 176.600 0.008 0.000 1.021 92 K CA -0.021 56.264 56.287 -0.004 0.000 1.010 92 K CB 1.342 33.841 32.500 -0.002 0.000 1.331 92 K HN 0.024 nan 8.250 nan 0.000 0.470 93 A N 3.899 126.732 122.820 0.022 0.000 2.023 93 A HA -0.298 4.558 4.320 0.893 0.000 0.223 93 A C 1.771 179.377 177.584 0.037 0.000 1.180 93 A CA 2.268 54.333 52.037 0.048 0.000 0.659 93 A CB -0.497 18.547 19.000 0.073 0.000 0.817 93 A HN 0.941 nan 8.150 nan 0.000 0.466 94 E N 0.144 120.356 120.200 0.020 0.000 2.051 94 E HA -0.194 4.692 4.350 0.893 0.000 0.189 94 E C 1.658 178.250 176.600 -0.013 0.000 0.979 94 E CA 1.063 57.468 56.400 0.007 0.000 0.803 94 E CB -0.515 29.188 29.700 0.005 0.000 0.761 94 E HN 0.881 nan 8.360 nan 0.000 0.451 95 E N 1.118 121.304 120.200 -0.024 0.000 2.465 95 E HA 0.004 4.890 4.350 0.893 0.000 0.191 95 E C 1.944 178.488 176.600 -0.094 0.000 1.053 95 E CA -0.074 56.295 56.400 -0.052 0.000 0.869 95 E CB 0.074 29.745 29.700 -0.047 0.000 0.977 95 E HN 0.272 nan 8.360 nan 0.000 0.483 96 L N 0.524 121.714 121.223 -0.056 0.000 2.023 96 L HA -0.049 4.827 4.340 0.893 0.000 0.205 96 L C 1.878 178.713 176.870 -0.058 0.000 1.073 96 L CA 1.464 56.269 54.840 -0.058 0.000 0.745 96 L CB -0.459 41.648 42.059 0.079 0.000 0.900 96 L HN 0.165 nan 8.230 nan 0.000 0.435 97 L N -0.836 120.387 121.223 0.001 0.000 2.046 97 L HA -0.200 4.676 4.340 0.893 0.000 0.208 97 L C 2.408 179.285 176.870 0.012 0.000 1.077 97 L CA 1.341 56.193 54.840 0.021 0.000 0.747 97 L CB -0.954 41.116 42.059 0.018 0.000 0.896 97 L HN 0.249 nan 8.230 nan 0.000 0.432 98 L N -0.410 120.794 121.223 -0.032 0.000 1.965 98 L HA -0.308 4.568 4.340 0.893 0.000 0.226 98 L C 2.557 179.414 176.870 -0.021 0.000 1.083 98 L CA 1.883 56.711 54.840 -0.021 0.000 0.790 98 L CB -0.940 41.085 42.059 -0.056 0.000 0.898 98 L HN 0.225 nan 8.230 nan 0.000 0.439 99 K N -0.536 119.754 120.400 -0.183 0.000 2.152 99 K HA -0.125 4.731 4.320 0.893 0.000 0.206 99 K C 2.174 178.664 176.600 -0.183 0.000 1.048 99 K CA 1.433 57.519 56.287 -0.335 0.000 0.933 99 K CB -0.622 31.278 32.500 -1.000 0.000 0.721 99 K HN 0.380 nan 8.250 nan 0.000 0.447 100 I N 0.377 120.889 120.570 -0.097 0.000 2.110 100 I HA -0.301 4.405 4.170 0.893 0.000 0.236 100 I C 2.600 178.756 176.117 0.066 0.000 1.068 100 I CA 1.485 62.826 61.300 0.068 0.000 1.333 100 I CB -0.520 37.538 38.000 0.098 0.000 1.054 100 I HN 0.237 nan 8.210 nan 0.000 0.402 101 H N 1.104 120.158 119.070 -0.027 0.000 2.330 101 H HA -0.296 4.796 4.556 0.893 0.000 0.290 101 H C 2.130 177.442 175.328 -0.027 0.000 1.111 101 H CA 2.466 58.494 56.048 -0.034 0.000 1.226 101 H CB -0.144 29.598 29.762 -0.035 0.000 1.355 101 H HN 0.316 nan 8.280 nan 0.000 0.485 102 E N -0.564 119.615 120.200 -0.035 0.000 2.150 102 E HA -0.108 4.778 4.350 0.893 0.000 0.193 102 E C 2.185 178.762 176.600 -0.038 0.000 0.985 102 E CA 1.358 57.724 56.400 -0.056 0.000 0.814 102 E CB 0.196 29.909 29.700 0.022 0.000 0.752 102 E HN 0.543 nan 8.360 nan 0.000 0.466 103 V N -1.058 118.883 119.914 0.045 0.000 2.788 103 V HA -0.089 4.567 4.120 0.893 0.000 0.251 103 V C 2.170 178.284 176.094 0.033 0.000 1.068 103 V CA 1.126 63.507 62.300 0.135 0.000 1.090 103 V CB -0.199 31.850 31.823 0.377 0.000 0.710 103 V HN 0.064 nan 8.190 nan 0.000 0.467 104 S N 1.532 117.160 115.700 -0.119 0.000 2.374 104 S HA -0.252 4.754 4.470 0.893 0.000 0.227 104 S C 2.027 176.515 174.600 -0.186 0.000 1.037 104 S CA 2.359 60.416 58.200 -0.239 0.000 1.024 104 S CB -0.623 62.429 63.200 -0.247 0.000 0.861 104 S HN 0.817 nan 8.310 nan 0.000 0.456 105 T N 0.810 115.237 114.554 -0.212 0.000 3.060 105 T HA 0.223 5.109 4.350 0.893 0.000 0.249 105 T C 0.421 175.056 174.700 -0.109 0.000 1.079 105 T CA -0.208 61.782 62.100 -0.182 0.000 1.013 105 T CB -0.288 68.421 68.868 -0.265 0.000 0.975 105 T HN 0.039 nan 8.240 nan 0.000 0.518 106 V N 2.969 122.828 119.914 -0.091 0.000 2.673 106 V HA 0.251 4.907 4.120 0.893 0.000 0.303 106 V C 0.827 176.846 176.094 -0.125 0.000 1.046 106 V CA -0.182 62.040 62.300 -0.130 0.000 1.126 106 V CB 1.083 32.788 31.823 -0.197 0.000 0.934 106 V HN 0.564 nan 8.190 nan 0.000 0.487 107 S N 3.928 119.561 115.700 -0.113 0.000 2.545 107 S HA 0.235 5.241 4.470 0.893 0.000 0.275 107 S C 0.554 175.083 174.600 -0.118 0.000 1.299 107 S CA -0.500 57.680 58.200 -0.034 0.000 1.048 107 S CB 0.119 63.311 63.200 -0.013 0.000 0.938 107 S HN 0.809 nan 8.310 nan 0.000 0.496 108 H N 3.939 123.004 119.070 -0.009 0.000 2.487 108 H HA 0.276 5.368 4.556 0.893 0.000 0.290 108 H C 1.712 177.024 175.328 -0.026 0.000 1.081 108 H CA 0.278 56.317 56.048 -0.016 0.000 1.116 108 H CB 0.128 29.874 29.762 -0.027 0.000 1.560 108 H HN 0.741 nan 8.280 nan 0.000 0.548 109 A N 1.064 123.939 122.820 0.091 0.000 1.948 109 A HA -0.188 4.668 4.320 0.893 0.000 0.220 109 A C 1.562 179.195 177.584 0.081 0.000 1.177 109 A CA 1.679 53.762 52.037 0.077 0.000 0.636 109 A CB -0.086 18.953 19.000 0.066 0.000 0.815 109 A HN 0.208 nan 8.150 nan 0.000 0.449 110 D N -0.712 119.725 120.400 0.062 0.000 2.358 110 D HA 0.453 5.629 4.640 0.893 0.000 0.224 110 D C 0.196 176.535 176.300 0.066 0.000 1.123 110 D CA 0.729 54.780 54.000 0.085 0.000 0.833 110 D CB 0.274 41.105 40.800 0.051 0.000 0.946 110 D HN 0.429 nan 8.370 nan 0.000 0.505 111 A N 0.172 122.976 122.820 -0.027 0.000 2.356 111 A HA 0.380 5.236 4.320 0.893 0.000 0.323 111 A C 0.622 177.987 177.584 -0.366 0.000 1.119 111 A CA -0.604 51.380 52.037 -0.089 0.000 0.790 111 A CB 1.455 20.453 19.000 -0.004 0.000 1.273 111 A HN -0.216 nan 8.150 nan 0.000 0.452 112 D N -0.283 119.972 120.400 -0.240 0.000 2.183 112 D HA 0.057 5.233 4.640 0.893 0.000 0.203 112 D C 0.892 177.073 176.300 -0.199 0.000 0.969 112 D CA 2.053 55.911 54.000 -0.237 0.000 0.842 112 D CB -0.197 40.587 40.800 -0.025 0.000 0.957 112 D HN 0.842 nan 8.370 nan 0.000 0.484 113 C N -2.415 116.816 119.300 -0.115 0.000 3.233 113 C HA 0.707 5.703 4.460 0.893 0.000 0.358 113 C C -1.854 173.175 174.990 0.066 0.000 1.461 113 C CA -1.449 57.531 59.018 -0.064 0.000 1.180 113 C CB 0.726 28.443 27.740 -0.037 0.000 1.604 113 C HN 0.079 nan 8.230 nan 0.000 0.437 114 F N 0.733 120.565 119.950 -0.198 0.000 2.588 114 F HA 0.759 5.822 4.527 0.894 0.000 0.314 114 F C -1.208 174.311 175.800 -0.468 0.000 1.134 114 F CA -0.646 57.176 58.000 -0.295 0.000 0.961 114 F CB 1.779 40.476 39.000 -0.505 0.000 1.239 114 F HN 0.729 nan 8.300 nan 0.000 0.448 115 V N 5.185 124.287 119.914 -1.353 0.000 2.604 115 V HA 0.557 5.212 4.120 0.893 0.000 0.305 115 V C -1.045 174.026 176.094 -1.704 0.000 1.043 115 V CA -0.778 60.669 62.300 -1.421 0.000 0.888 115 V CB 1.730 32.699 31.823 -1.424 0.000 0.995 115 V HN 0.997 nan 8.190 nan 0.000 0.429 116 C N 5.808 124.331 119.300 -1.296 0.000 2.446 116 C HA 0.805 5.800 4.460 0.893 0.000 0.329 116 C C -0.718 174.020 174.990 -0.421 0.000 1.166 116 C CA -0.267 58.268 59.018 -0.805 0.000 1.341 116 C CB 0.609 28.034 27.740 -0.526 0.000 1.970 116 C HN 0.691 nan 8.230 nan 0.000 0.452 117 V N 5.980 125.708 119.914 -0.310 0.000 2.435 117 V HA 0.482 5.138 4.120 0.893 0.000 0.290 117 V C -0.452 175.680 176.094 0.064 0.000 1.030 117 V CA -0.347 61.884 62.300 -0.115 0.000 0.881 117 V CB 1.489 33.216 31.823 -0.160 0.000 0.983 117 V HN 0.785 nan 8.190 nan 0.000 0.445 118 F N 5.937 125.894 119.950 0.011 0.000 2.382 118 F HA 0.648 5.708 4.527 0.889 0.000 0.361 118 F C -0.488 175.362 175.800 0.084 0.000 1.109 118 F CA -0.499 57.555 58.000 0.089 0.000 1.031 118 F CB 0.769 39.798 39.000 0.048 0.000 1.234 118 F HN 0.313 nan 8.300 nan 0.000 0.445 119 L N 5.571 126.691 121.223 -0.171 0.000 2.325 119 L HA 0.693 5.569 4.340 0.893 0.000 0.279 119 L C -0.108 176.623 176.870 -0.231 0.000 1.054 119 L CA -0.525 54.232 54.840 -0.137 0.000 0.804 119 L CB 1.711 43.660 42.059 -0.183 0.000 1.200 119 L HN 0.730 nan 8.230 nan 0.000 0.436 120 S N -0.219 115.426 115.700 -0.090 0.000 2.656 120 S HA 0.518 5.523 4.470 0.893 0.000 0.273 120 S C -1.125 173.393 174.600 -0.137 0.000 1.168 120 S CA -1.060 57.134 58.200 -0.010 0.000 0.817 120 S CB 1.733 65.130 63.200 0.329 0.000 1.146 120 S HN 0.507 nan 8.310 nan 0.000 0.475 121 H N -0.070 119.018 119.070 0.030 0.000 2.467 121 H HA 0.410 5.500 4.556 0.891 0.000 0.331 121 H C 1.508 176.852 175.328 0.027 0.000 1.120 121 H CA 0.151 56.083 56.048 -0.192 0.000 1.270 121 H CB 1.448 30.687 29.762 -0.871 0.000 1.466 121 H HN 0.922 nan 8.280 nan 0.000 0.504 122 G N 2.594 111.474 108.800 0.134 0.000 2.771 122 G HA2 -0.197 4.299 3.960 0.893 0.000 0.214 122 G HA3 -0.197 4.299 3.960 0.893 0.000 0.214 122 G C 0.308 175.305 174.900 0.162 0.000 1.331 122 G CA 0.392 45.558 45.100 0.110 0.000 0.812 122 G HN 0.781 nan 8.290 nan 0.000 0.628 123 E N 0.627 120.910 120.200 0.138 0.000 2.289 123 E HA 0.524 5.410 4.350 0.893 0.000 0.278 123 E C -0.106 176.623 176.600 0.214 0.000 1.032 123 E CA -0.235 56.245 56.400 0.133 0.000 0.854 123 E CB 1.317 31.051 29.700 0.057 0.000 1.046 123 E HN 0.324 nan 8.360 nan 0.000 0.409 124 G N 2.600 111.531 108.800 0.218 0.000 2.733 124 G HA2 0.330 4.826 3.960 0.893 0.000 0.288 124 G HA3 0.330 4.826 3.960 0.893 0.000 0.288 124 G C -0.766 174.208 174.900 0.123 0.000 1.373 124 G CA -1.093 44.132 45.100 0.210 0.000 0.895 124 G HN 0.743 nan 8.290 nan 0.000 0.479 125 N N -1.393 117.374 118.700 0.111 0.000 2.317 125 N HA 0.090 5.366 4.740 0.893 0.000 0.245 125 N C 0.954 176.565 175.510 0.169 0.000 1.294 125 N CA -0.327 52.801 53.050 0.131 0.000 0.924 125 N CB 0.392 38.999 38.487 0.199 0.000 1.186 125 N HN 0.533 nan 8.380 nan 0.000 0.495 126 H N -0.714 118.464 119.070 0.180 0.000 2.387 126 H HA -0.042 5.052 4.556 0.896 0.000 0.299 126 H C 1.456 176.910 175.328 0.210 0.000 1.090 126 H CA 1.129 57.279 56.048 0.171 0.000 1.332 126 H CB 0.079 29.902 29.762 0.100 0.000 1.386 126 H HN 0.448 nan 8.280 nan 0.000 0.516 127 I N 0.504 121.258 120.570 0.306 0.000 2.133 127 I HA -0.299 4.407 4.170 0.893 0.000 0.238 127 I C 2.458 178.781 176.117 0.345 0.000 1.074 127 I CA 1.082 62.524 61.300 0.235 0.000 1.342 127 I CB -1.399 36.656 38.000 0.092 0.000 1.053 127 I HN 0.172 nan 8.210 nan 0.000 0.404 128 Y N 2.124 122.574 120.300 0.251 0.000 2.102 128 Y HA -0.327 4.756 4.550 0.889 0.000 0.280 128 Y C 2.603 178.782 175.900 0.465 0.000 1.178 128 Y CA 2.326 60.651 58.100 0.376 0.000 1.146 128 Y CB -0.365 38.251 38.460 0.260 0.000 0.968 128 Y HN 0.154 nan 8.280 nan 0.000 0.504 129 A N -0.918 122.125 122.820 0.372 0.000 1.898 129 A HA -0.219 4.637 4.320 0.893 0.000 0.216 129 A C 2.143 179.829 177.584 0.169 0.000 1.181 129 A CA 1.523 53.698 52.037 0.229 0.000 0.620 129 A CB -1.524 17.603 19.000 0.212 0.000 0.819 129 A HN 0.727 nan 8.150 nan 0.000 0.442 130 Y N 0.918 121.285 120.300 0.110 0.000 2.181 130 Y HA -0.201 4.884 4.550 0.892 0.000 0.288 130 Y C 2.004 177.928 175.900 0.039 0.000 1.146 130 Y CA 1.952 60.092 58.100 0.066 0.000 1.164 130 Y CB -0.324 38.183 38.460 0.078 0.000 0.982 130 Y HN 0.418 nan 8.280 nan 0.000 0.515 131 D N 0.027 120.457 120.400 0.051 0.000 2.097 131 D HA -0.203 4.973 4.640 0.893 0.000 0.195 131 D C 2.285 178.455 176.300 -0.217 0.000 0.989 131 D CA 1.633 55.632 54.000 -0.003 0.000 0.827 131 D CB -0.489 40.526 40.800 0.359 0.000 0.966 131 D HN 0.430 nan 8.370 nan 0.000 0.456 132 A N 0.531 123.166 122.820 -0.310 0.000 1.903 132 A HA -0.282 4.574 4.320 0.893 0.000 0.219 132 A C 2.170 179.531 177.584 -0.372 0.000 1.191 132 A CA 2.110 53.925 52.037 -0.371 0.000 0.638 132 A CB -0.621 18.277 19.000 -0.170 0.000 0.823 132 A HN 0.276 nan 8.150 nan 0.000 0.451 133 K N -0.840 119.375 120.400 -0.308 0.000 2.057 133 K HA -0.097 4.759 4.320 0.893 0.000 0.207 133 K C 1.787 178.188 176.600 -0.332 0.000 1.049 133 K CA 1.383 57.484 56.287 -0.311 0.000 0.931 133 K CB -0.272 32.081 32.500 -0.244 0.000 0.714 133 K HN 0.418 nan 8.250 nan 0.000 0.440 134 I N 1.712 122.059 120.570 -0.371 0.000 2.252 134 I HA -0.195 4.511 4.170 0.893 0.000 0.245 134 I C 1.971 177.960 176.117 -0.213 0.000 1.102 134 I CA 1.495 62.621 61.300 -0.290 0.000 1.385 134 I CB -1.100 36.727 38.000 -0.289 0.000 1.064 134 I HN 0.210 nan 8.210 nan 0.000 0.414 135 E N 0.672 120.749 120.200 -0.205 0.000 2.085 135 E HA -0.200 4.686 4.350 0.893 0.000 0.194 135 E C 2.376 178.813 176.600 -0.272 0.000 0.994 135 E CA 1.221 57.524 56.400 -0.161 0.000 0.801 135 E CB -0.108 29.579 29.700 -0.022 0.000 0.743 135 E HN 0.439 nan 8.360 nan 0.000 0.453 136 I N 0.866 121.170 120.570 -0.442 0.000 2.252 136 I HA -0.282 4.424 4.170 0.893 0.000 0.245 136 I C 2.788 178.724 176.117 -0.302 0.000 1.102 136 I CA 1.021 62.032 61.300 -0.482 0.000 1.385 136 I CB -0.208 37.409 38.000 -0.638 0.000 1.064 136 I HN 0.132 nan 8.210 nan 0.000 0.414 137 Q N 0.521 120.167 119.800 -0.257 0.000 2.112 137 Q HA -0.231 4.645 4.340 0.893 0.000 0.206 137 Q C 2.066 177.975 176.000 -0.151 0.000 0.987 137 Q CA 2.474 58.160 55.803 -0.195 0.000 0.858 137 Q CB -0.046 28.590 28.738 -0.169 0.000 0.905 137 Q HN 0.447 nan 8.270 nan 0.000 0.420 138 T N 1.323 115.799 114.554 -0.130 0.000 2.701 138 T HA -0.105 4.781 4.350 0.893 0.000 0.263 138 T C 1.865 176.535 174.700 -0.050 0.000 1.040 138 T CA 1.317 63.368 62.100 -0.081 0.000 1.147 138 T CB -0.253 68.581 68.868 -0.057 0.000 0.865 138 T HN 0.223 nan 8.240 nan 0.000 0.426 139 L N 1.201 122.405 121.223 -0.032 0.000 1.970 139 L HA -0.170 4.706 4.340 0.893 0.000 0.212 139 L C 3.161 180.160 176.870 0.216 0.000 1.071 139 L CA 1.902 56.823 54.840 0.134 0.000 0.751 139 L CB -1.424 40.731 42.059 0.161 0.000 0.889 139 L HN 0.459 nan 8.230 nan 0.000 0.432 140 T N -2.499 112.020 114.554 -0.058 0.000 2.665 140 T HA -0.192 4.694 4.350 0.893 0.000 0.268 140 T C 1.981 176.699 174.700 0.030 0.000 1.035 140 T CA 1.232 63.209 62.100 -0.205 0.000 1.151 140 T CB -1.416 67.136 68.868 -0.527 0.000 0.862 140 T HN 0.432 nan 8.240 nan 0.000 0.438 141 G N 1.835 110.601 108.800 -0.056 0.000 2.503 141 G HA2 -0.157 4.338 3.960 0.893 0.000 0.221 141 G HA3 -0.157 4.338 3.960 0.893 0.000 0.221 141 G C 1.559 176.433 174.900 -0.043 0.000 1.131 141 G CA 0.984 46.053 45.100 -0.052 0.000 0.756 141 G HN 0.557 nan 8.290 nan 0.000 0.572 142 L N -1.182 119.972 121.223 -0.115 0.000 2.265 142 L HA 0.029 4.905 4.340 0.893 0.000 0.215 142 L C 1.877 178.455 176.870 -0.486 0.000 1.117 142 L CA 0.737 55.348 54.840 -0.381 0.000 0.782 142 L CB -0.213 41.425 42.059 -0.702 0.000 0.914 142 L HN 0.198 nan 8.230 nan 0.000 0.441 143 F N -0.984 119.035 119.950 0.116 0.000 2.682 143 F HA 0.191 5.254 4.527 0.893 0.000 0.308 143 F C 1.124 177.053 175.800 0.215 0.000 1.093 143 F CA -0.603 57.446 58.000 0.081 0.000 1.244 143 F CB 0.117 39.169 39.000 0.086 0.000 1.052 143 F HN -0.224 nan 8.300 nan 0.000 0.573 144 K N 0.456 121.091 120.400 0.391 0.000 2.485 144 K HA 0.059 4.915 4.320 0.893 0.000 0.277 144 K C 1.522 178.261 176.600 0.232 0.000 0.990 144 K CA 0.539 57.046 56.287 0.367 0.000 0.994 144 K CB 0.655 33.246 32.500 0.152 0.000 0.906 144 K HN 0.300 nan 8.250 nan 0.000 0.488 145 G N 2.914 111.852 108.800 0.229 0.000 2.517 145 G HA2 -0.290 4.206 3.960 0.893 0.000 0.222 145 G HA3 -0.290 4.206 3.960 0.893 0.000 0.222 145 G C 0.703 175.675 174.900 0.120 0.000 1.109 145 G CA 1.136 46.321 45.100 0.143 0.000 0.746 145 G HN 0.680 nan 8.290 nan 0.000 0.576 146 D N 0.069 120.533 120.400 0.106 0.000 2.218 146 D HA -0.012 5.164 4.640 0.893 0.000 0.204 146 D C 2.222 178.609 176.300 0.145 0.000 0.976 146 D CA 0.975 55.029 54.000 0.091 0.000 0.853 146 D CB 0.062 40.895 40.800 0.055 0.000 0.939 146 D HN 0.377 nan 8.370 nan 0.000 0.481 147 K N -1.471 119.001 120.400 0.120 0.000 2.450 147 K HA 0.246 5.102 4.320 0.893 0.000 0.206 147 K C -0.316 176.288 176.600 0.007 0.000 1.148 147 K CA -0.026 56.287 56.287 0.043 0.000 1.014 147 K CB 1.334 33.810 32.500 -0.041 0.000 0.966 147 K HN 0.028 nan 8.250 nan 0.000 0.566 148 C N 2.033 121.388 119.300 0.092 0.000 3.002 148 C HA 0.337 5.333 4.460 0.893 0.000 0.248 148 C C 1.256 176.339 174.990 0.155 0.000 1.153 148 C CA -0.634 58.408 59.018 0.039 0.000 1.502 148 C CB -1.184 26.535 27.740 -0.034 0.000 1.805 148 C HN 0.518 nan 8.230 nan 0.000 0.450 149 H N 1.245 120.312 119.070 -0.004 0.000 2.423 149 H HA -0.105 4.987 4.556 0.893 0.000 0.297 149 H C 2.259 177.593 175.328 0.010 0.000 1.075 149 H CA 1.470 57.524 56.048 0.009 0.000 1.342 149 H CB 0.410 30.181 29.762 0.015 0.000 1.395 149 H HN 0.741 nan 8.280 nan 0.000 0.530 150 S N 0.679 116.465 115.700 0.143 0.000 2.603 150 S HA -0.009 4.997 4.470 0.893 0.000 0.229 150 S C 1.527 176.144 174.600 0.028 0.000 0.972 150 S CA 0.445 58.704 58.200 0.099 0.000 0.935 150 S CB -0.186 63.092 63.200 0.131 0.000 0.769 150 S HN 0.315 nan 8.310 nan 0.000 0.536 151 L N 1.222 122.423 121.223 -0.037 0.000 2.766 151 L HA 0.368 5.244 4.340 0.893 0.000 0.242 151 L C -0.023 176.825 176.870 -0.036 0.000 1.136 151 L CA -0.330 54.449 54.840 -0.102 0.000 0.933 151 L CB 0.588 42.502 42.059 -0.242 0.000 1.241 151 L HN 0.112 nan 8.230 nan 0.000 0.522 152 V N 1.450 121.377 119.914 0.021 0.000 2.617 152 V HA 0.099 4.755 4.120 0.893 0.000 0.304 152 V C 1.510 177.636 176.094 0.053 0.000 1.040 152 V CA 1.412 63.736 62.300 0.041 0.000 1.149 152 V CB 0.429 32.272 31.823 0.033 0.000 0.914 152 V HN 0.677 nan 8.190 nan 0.000 0.487 153 G N 4.061 112.910 108.800 0.081 0.000 2.184 153 G HA2 -0.249 4.247 3.960 0.893 0.000 0.264 153 G HA3 -0.249 4.247 3.960 0.893 0.000 0.264 153 G C 0.135 175.139 174.900 0.172 0.000 0.975 153 G CA 0.464 45.645 45.100 0.136 0.000 0.642 153 G HN 0.639 nan 8.290 nan 0.000 0.536 154 K N 0.547 120.967 120.400 0.034 0.000 2.259 154 K HA 0.515 5.371 4.320 0.893 0.000 0.249 154 K C -2.862 173.578 176.600 -0.268 0.000 0.942 154 K CA -2.310 53.913 56.287 -0.107 0.000 0.816 154 K CB 2.224 34.643 32.500 -0.136 0.000 1.155 154 K HN -0.087 nan 8.250 nan 0.000 0.428 155 P HA 0.031 nan 4.420 nan 0.000 0.267 155 P C -1.236 175.864 177.300 -0.333 0.000 1.205 155 P CA 0.017 62.821 63.100 -0.493 0.000 0.765 155 P CB 0.369 31.703 31.700 -0.611 0.000 0.828 156 K N 3.776 123.967 120.400 -0.348 0.000 2.521 156 K HA 0.440 5.296 4.320 0.893 0.000 0.248 156 K C -0.585 175.821 176.600 -0.325 0.000 0.978 156 K CA -0.353 55.675 56.287 -0.431 0.000 0.947 156 K CB 0.834 32.866 32.500 -0.781 0.000 1.165 156 K HN 0.405 nan 8.250 nan 0.000 0.445 157 I N 3.898 124.193 120.570 -0.458 0.000 2.330 157 I HA 0.327 5.033 4.170 0.893 0.000 0.289 157 I C -0.724 175.031 176.117 -0.603 0.000 1.001 157 I CA -0.653 60.460 61.300 -0.312 0.000 1.193 157 I CB 0.562 38.393 38.000 -0.281 0.000 1.345 157 I HN 0.329 nan 8.210 nan 0.000 0.461 158 F N 6.797 126.705 119.950 -0.070 0.000 2.444 158 F HA 0.563 5.624 4.527 0.890 0.000 0.342 158 F C 0.089 175.828 175.800 -0.101 0.000 1.121 158 F CA -0.617 57.326 58.000 -0.095 0.000 0.997 158 F CB 1.293 40.276 39.000 -0.029 0.000 1.130 158 F HN 0.186 nan 8.300 nan 0.000 0.454 159 I N 5.131 125.726 120.570 0.042 0.000 2.382 159 I HA 0.404 5.110 4.170 0.893 0.000 0.286 159 I C -0.770 175.407 176.117 0.100 0.000 1.002 159 I CA -0.396 60.950 61.300 0.078 0.000 1.135 159 I CB 1.466 39.539 38.000 0.122 0.000 1.288 159 I HN 0.468 nan 8.210 nan 0.000 0.448 160 I N 6.061 126.641 120.570 0.016 0.000 2.411 160 I HA 0.211 4.917 4.170 0.893 0.000 0.284 160 I C -0.071 176.094 176.117 0.081 0.000 1.012 160 I CA -0.423 60.914 61.300 0.060 0.000 1.119 160 I CB 1.674 39.620 38.000 -0.089 0.000 1.261 160 I HN 0.578 nan 8.210 nan 0.000 0.448 161 Q N 6.165 126.079 119.800 0.190 0.000 2.369 161 Q HA 0.530 5.405 4.340 0.893 0.000 0.247 161 Q C -0.273 175.840 176.000 0.188 0.000 1.083 161 Q CA -0.493 55.388 55.803 0.131 0.000 0.905 161 Q CB 0.957 29.793 28.738 0.163 0.000 1.305 161 Q HN 0.779 nan 8.270 nan 0.000 0.465 162 A N 3.139 126.027 122.820 0.113 0.000 2.351 162 A HA 0.480 5.336 4.320 0.893 0.000 0.257 162 A C -0.165 177.505 177.584 0.143 0.000 1.087 162 A CA -0.398 51.712 52.037 0.123 0.000 0.798 162 A CB 0.236 19.281 19.000 0.075 0.000 1.033 162 A HN 0.945 nan 8.150 nan 0.000 0.488 163 C N 0.726 120.126 119.300 0.165 0.000 2.712 163 C HA 0.903 5.899 4.460 0.893 0.000 0.308 163 C C -0.322 174.770 174.990 0.170 0.000 1.201 163 C CA -1.265 57.882 59.018 0.214 0.000 1.554 163 C CB 1.382 29.346 27.740 0.373 0.000 2.117 163 C HN 0.840 nan 8.230 nan 0.000 0.480 164 R N 1.144 121.740 120.500 0.161 0.000 2.486 164 R HA 0.692 5.568 4.340 0.893 0.000 0.286 164 R C 0.720 177.077 176.300 0.096 0.000 0.999 164 R CA 0.057 56.222 56.100 0.108 0.000 0.993 164 R CB 1.662 32.014 30.300 0.087 0.000 1.084 164 R HN 1.185 nan 8.270 nan 0.000 0.487 203 G N -0.859 107.655 108.800 -0.476 0.000 2.506 203 G HA2 0.768 5.264 3.960 0.893 0.000 0.292 203 G HA3 0.768 5.264 3.960 0.893 0.000 0.292 203 G C -0.247 174.845 174.900 0.319 0.000 1.425 203 G CA 0.322 45.373 45.100 -0.082 0.000 0.788 203 G HN 2.193 nan 8.290 nan 0.000 0.490 204 A N 0.230 123.225 122.820 0.292 0.000 2.511 204 A HA 0.484 5.339 4.320 0.893 0.000 0.242 204 A C 0.860 178.649 177.584 0.341 0.000 1.069 204 A CA 1.215 53.416 52.037 0.274 0.000 0.763 204 A CB -0.191 18.921 19.000 0.187 0.000 1.001 204 A HN 1.312 nan 8.150 nan 0.000 0.498 205 D N -0.614 119.962 120.400 0.294 0.000 3.076 205 D HA -0.168 5.008 4.640 0.893 0.000 0.218 205 D C -0.480 175.897 176.300 0.128 0.000 1.156 205 D CA 1.378 55.514 54.000 0.226 0.000 0.921 205 D CB -1.768 39.130 40.800 0.162 0.000 1.113 205 D HN 0.503 nan 8.370 nan 0.000 0.418 206 F N -0.038 120.000 119.950 0.148 0.000 2.377 206 F HA 0.511 5.573 4.527 0.891 0.000 0.328 206 F C 0.618 176.528 175.800 0.184 0.000 1.094 206 F CA -0.812 57.299 58.000 0.185 0.000 1.093 206 F CB 1.121 40.230 39.000 0.182 0.000 1.214 206 F HN -0.134 nan 8.300 nan 0.000 0.518 207 L N 4.807 126.254 121.223 0.372 0.000 2.441 207 L HA 0.510 5.386 4.340 0.893 0.000 0.270 207 L C -1.458 175.607 176.870 0.326 0.000 0.973 207 L CA -0.760 54.272 54.840 0.319 0.000 0.842 207 L CB 1.328 43.538 42.059 0.253 0.000 1.239 207 L HN 0.396 nan 8.230 nan 0.000 0.406 208 M N 4.796 124.562 119.600 0.277 0.000 2.167 208 M HA 0.469 5.485 4.480 0.893 0.000 0.333 208 M C -1.005 175.292 176.300 -0.005 0.000 1.030 208 M CA -0.187 55.173 55.300 0.100 0.000 0.963 208 M CB 1.143 33.778 32.600 0.059 0.000 1.589 208 M HN 0.562 nan 8.290 nan 0.000 0.431 209 C N 3.745 122.969 119.300 -0.125 0.000 2.379 209 C HA 0.751 5.747 4.460 0.893 0.000 0.323 209 C C -0.687 174.140 174.990 -0.272 0.000 1.262 209 C CA -0.863 58.158 59.018 0.005 0.000 1.581 209 C CB 0.292 28.142 27.740 0.183 0.000 2.221 209 C HN 0.737 nan 8.230 nan 0.000 0.497 210 Y N 0.840 121.186 120.300 0.077 0.000 2.425 210 Y HA 0.337 5.419 4.550 0.888 0.000 0.344 210 Y C 1.480 177.154 175.900 -0.377 0.000 0.969 210 Y CA -0.501 57.539 58.100 -0.100 0.000 1.052 210 Y CB 1.854 40.278 38.460 -0.059 0.000 1.215 210 Y HN 0.784 nan 8.280 nan 0.000 0.451 211 S N 0.805 116.173 115.700 -0.554 0.000 2.423 211 S HA 0.010 5.016 4.470 0.893 0.000 0.231 211 S C 0.395 174.808 174.600 -0.312 0.000 1.014 211 S CA 0.806 58.360 58.200 -1.077 0.000 0.965 211 S CB 0.019 62.802 63.200 -0.695 0.000 0.785 211 S HN 0.429 nan 8.310 nan 0.000 0.495 212 V N 0.084 119.927 119.914 -0.117 0.000 2.969 212 V HA 0.728 5.384 4.120 0.893 0.000 0.304 212 V C -0.426 175.628 176.094 -0.067 0.000 1.192 212 V CA -0.698 61.574 62.300 -0.046 0.000 0.962 212 V CB 1.513 33.323 31.823 -0.021 0.000 1.045 212 V HN 0.576 nan 8.190 nan 0.000 0.428 213 A N 3.434 126.189 122.820 -0.109 0.000 2.346 213 A HA 0.517 5.373 4.320 0.893 0.000 0.252 213 A C 0.361 177.828 177.584 -0.195 0.000 1.089 213 A CA 0.002 51.935 52.037 -0.174 0.000 0.797 213 A CB 0.179 19.075 19.000 -0.172 0.000 1.047 213 A HN 1.070 nan 8.150 nan 0.000 0.494 214 E N 0.137 120.215 120.200 -0.203 0.000 2.614 214 E HA 0.333 5.219 4.350 0.893 0.000 0.321 214 E C 0.847 177.368 176.600 -0.132 0.000 1.354 214 E CA 0.707 57.014 56.400 -0.154 0.000 1.469 214 E CB -0.722 28.886 29.700 -0.154 0.000 1.197 214 E HN 0.715 nan 8.360 nan 0.000 0.497 215 G N 0.672 109.368 108.800 -0.174 0.000 2.682 215 G HA2 0.013 4.509 3.960 0.893 0.000 0.200 215 G HA3 0.013 4.509 3.960 0.893 0.000 0.200 215 G C 0.389 175.272 174.900 -0.029 0.000 1.179 215 G CA 0.500 45.488 45.100 -0.186 0.000 0.718 215 G HN 0.428 nan 8.290 nan 0.000 0.685 216 Y N -2.636 117.720 120.300 0.094 0.000 3.087 216 Y HA 0.628 5.549 4.550 0.619 0.000 0.227 216 Y C -0.241 175.802 175.900 0.239 0.000 1.015 216 Y CA -1.190 56.995 58.100 0.142 0.000 1.399 216 Y CB 1.020 39.556 38.460 0.127 0.000 1.483 216 Y HN 0.079 nan 8.280 nan 0.000 0.420 217 Y N 1.210 121.674 120.300 0.273 0.000 2.313 217 Y HA 0.657 5.489 4.550 0.470 0.000 0.320 217 Y C -1.412 174.633 175.900 0.240 0.000 1.171 217 Y CA -1.685 56.610 58.100 0.325 0.000 1.093 217 Y CB 2.104 40.903 38.460 0.564 0.000 1.224 217 Y HN 0.128 nan 8.280 nan 0.000 0.421 218 S N 4.995 120.596 115.700 -0.164 0.000 2.538 218 S HA 0.336 5.342 4.470 0.893 0.000 0.288 218 S C -1.395 172.969 174.600 -0.394 0.000 1.108 218 S CA -0.558 57.524 58.200 -0.196 0.000 0.971 218 S CB 0.612 63.781 63.200 -0.052 0.000 1.041 218 S HN 0.797 nan 8.310 nan 0.000 0.483 219 H N 4.537 123.276 119.070 -0.553 0.000 2.815 219 H HA 0.201 5.276 4.556 0.866 0.000 0.350 219 H C 0.718 175.731 175.328 -0.525 0.000 1.080 219 H CA -0.012 55.555 56.048 -0.801 0.000 1.433 219 H CB 0.581 29.220 29.762 -1.871 0.000 1.432 219 H HN 0.703 nan 8.280 nan 0.000 0.592 220 R N 3.219 123.196 120.500 -0.872 0.000 2.827 220 R HA 0.013 4.889 4.340 0.893 0.000 0.269 220 R C -0.239 175.905 176.300 -0.260 0.000 1.048 220 R CA -0.500 55.328 56.100 -0.454 0.000 1.173 220 R CB 0.365 30.427 30.300 -0.396 0.000 1.070 220 R HN 0.520 nan 8.270 nan 0.000 0.498 221 E N 0.956 121.090 120.200 -0.110 0.000 2.384 221 E HA 0.013 4.899 4.350 0.893 0.000 0.266 221 E C -0.382 176.208 176.600 -0.018 0.000 1.012 221 E CA 0.395 56.776 56.400 -0.032 0.000 0.901 221 E CB 0.842 30.552 29.700 0.018 0.000 0.967 221 E HN 0.675 nan 8.360 nan 0.000 0.435 222 T N -0.650 113.913 114.554 0.014 0.000 2.870 222 T HA 0.259 5.145 4.350 0.893 0.000 0.277 222 T C 1.161 175.873 174.700 0.021 0.000 1.000 222 T CA -0.463 61.652 62.100 0.025 0.000 0.982 222 T CB 0.734 69.631 68.868 0.049 0.000 1.249 222 T HN 0.137 nan 8.240 nan 0.000 0.589 223 V N 1.514 121.439 119.914 0.019 0.000 2.380 223 V HA -0.156 4.500 4.120 0.893 0.000 0.251 223 V C 2.205 178.306 176.094 0.012 0.000 1.063 223 V CA 1.894 64.203 62.300 0.014 0.000 1.055 223 V CB -0.904 30.926 31.823 0.011 0.000 0.657 223 V HN 0.801 nan 8.190 nan 0.000 0.455 224 N N -0.059 118.651 118.700 0.017 0.000 2.383 224 N HA 0.255 5.531 4.740 0.893 0.000 0.192 224 N C 0.822 176.345 175.510 0.022 0.000 1.141 224 N CA 0.980 54.039 53.050 0.015 0.000 0.851 224 N CB 0.934 39.429 38.487 0.014 0.000 0.976 224 N HN 0.610 nan 8.380 nan 0.000 0.465 225 G N 0.420 109.235 108.800 0.024 0.000 2.526 225 G HA2 -0.209 4.287 3.960 0.893 0.000 0.250 225 G HA3 -0.209 4.287 3.960 0.893 0.000 0.250 225 G C -0.615 174.317 174.900 0.052 0.000 1.289 225 G CA -0.307 44.810 45.100 0.027 0.000 0.947 225 G HN 0.288 nan 8.290 nan 0.000 0.517 226 S N -0.670 115.071 115.700 0.068 0.000 2.616 226 S HA 0.533 5.539 4.470 0.893 0.000 0.277 226 S C 1.005 175.740 174.600 0.225 0.000 1.234 226 S CA 0.271 58.535 58.200 0.106 0.000 1.028 226 S CB 1.497 64.764 63.200 0.111 0.000 0.988 226 S HN 0.806 nan 8.310 nan 0.000 0.522 227 W N 0.851 122.191 121.300 0.068 0.000 2.317 227 W HA -0.174 4.952 4.660 0.776 0.000 0.318 227 W C 2.244 178.810 176.519 0.078 0.000 1.227 227 W CA 1.214 58.580 57.345 0.035 0.000 1.269 227 W CB -1.474 28.007 29.460 0.035 0.000 1.155 227 W HN 1.010 nan 8.180 nan 0.000 0.484 228 Y N 0.377 120.846 120.300 0.282 0.000 2.165 228 Y HA -0.249 4.833 4.550 0.888 0.000 0.286 228 Y C 2.280 178.247 175.900 0.111 0.000 1.155 228 Y CA 2.016 60.221 58.100 0.176 0.000 1.164 228 Y CB -0.653 37.901 38.460 0.156 0.000 0.978 228 Y HN -0.242 nan 8.280 nan 0.000 0.513 229 I N 0.472 121.107 120.570 0.108 0.000 2.286 229 I HA -0.261 4.445 4.170 0.893 0.000 0.245 229 I C 2.294 178.372 176.117 -0.066 0.000 1.104 229 I CA 1.341 62.628 61.300 -0.022 0.000 1.397 229 I CB -1.465 36.573 38.000 0.064 0.000 1.072 229 I HN 0.394 nan 8.210 nan 0.000 0.417 230 Q N 0.472 120.274 119.800 0.004 0.000 2.061 230 Q HA -0.237 4.639 4.340 0.893 0.000 0.204 230 Q C 1.847 177.809 176.000 -0.063 0.000 0.984 230 Q CA 1.809 57.601 55.803 -0.017 0.000 0.846 230 Q CB -0.087 28.672 28.738 0.034 0.000 0.902 230 Q HN 0.471 nan 8.270 nan 0.000 0.421 231 D N 0.417 120.779 120.400 -0.063 0.000 2.144 231 D HA -0.131 5.045 4.640 0.893 0.000 0.200 231 D C 1.880 178.084 176.300 -0.160 0.000 0.978 231 D CA 0.571 54.514 54.000 -0.094 0.000 0.833 231 D CB -0.199 40.562 40.800 -0.066 0.000 0.961 231 D HN 0.090 nan 8.370 nan 0.000 0.470 232 L N 0.752 121.809 121.223 -0.277 0.000 2.013 232 L HA -0.194 4.681 4.340 0.893 0.000 0.212 232 L C 2.230 178.969 176.870 -0.219 0.000 1.073 232 L CA 1.722 56.375 54.840 -0.310 0.000 0.753 232 L CB -0.663 41.115 42.059 -0.469 0.000 0.890 232 L HN 0.050 nan 8.230 nan 0.000 0.432 233 C N -0.438 118.748 119.300 -0.191 0.000 2.435 233 C HA -0.118 4.878 4.460 0.893 0.000 0.279 233 C C 2.688 177.581 174.990 -0.162 0.000 1.321 233 C CA 0.892 59.797 59.018 -0.188 0.000 1.752 233 C CB -0.917 26.737 27.740 -0.143 0.000 1.959 233 C HN 0.680 nan 8.230 nan 0.000 0.500 234 E N 0.447 120.570 120.200 -0.129 0.000 2.077 234 E HA -0.196 4.690 4.350 0.893 0.000 0.193 234 E C 2.154 178.680 176.600 -0.123 0.000 0.989 234 E CA 1.220 57.551 56.400 -0.116 0.000 0.800 234 E CB -0.060 29.588 29.700 -0.087 0.000 0.746 234 E HN 0.443 nan 8.360 nan 0.000 0.452 235 M N 0.489 120.040 119.600 -0.081 0.000 2.099 235 M HA -0.126 4.890 4.480 0.893 0.000 0.262 235 M C 2.524 178.808 176.300 -0.027 0.000 1.067 235 M CA 1.102 56.411 55.300 0.015 0.000 1.124 235 M CB -1.045 31.579 32.600 0.041 0.000 1.353 235 M HN 0.220 nan 8.290 nan 0.000 0.410 236 L N -0.183 120.974 121.223 -0.111 0.000 1.997 236 L HA -0.211 4.664 4.340 0.893 0.000 0.216 236 L C 2.660 179.441 176.870 -0.147 0.000 1.074 236 L CA 1.701 56.449 54.840 -0.152 0.000 0.763 236 L CB -1.546 40.308 42.059 -0.342 0.000 0.890 236 L HN 0.415 nan 8.230 nan 0.000 0.434 237 G N -0.722 107.973 108.800 -0.174 0.000 2.408 237 G HA2 -0.261 4.235 3.960 0.893 0.000 0.217 237 G HA3 -0.261 4.235 3.960 0.893 0.000 0.217 237 G C 1.735 176.524 174.900 -0.186 0.000 1.150 237 G CA 0.811 45.814 45.100 -0.162 0.000 0.776 237 G HN 0.295 nan 8.290 nan 0.000 0.542 238 K N -1.182 119.044 120.400 -0.289 0.000 2.128 238 K HA 0.092 4.947 4.320 0.893 0.000 0.202 238 K C 1.389 177.664 176.600 -0.542 0.000 1.050 238 K CA 0.617 56.587 56.287 -0.528 0.000 0.966 238 K CB 0.063 32.033 32.500 -0.883 0.000 0.759 238 K HN 0.399 nan 8.250 nan 0.000 0.454 239 Y N -1.481 118.805 120.300 -0.023 0.000 2.453 239 Y HA 0.305 5.390 4.550 0.891 0.000 0.247 239 Y C 1.760 177.677 175.900 0.029 0.000 1.124 239 Y CA -0.153 57.948 58.100 0.002 0.000 1.243 239 Y CB 0.186 38.637 38.460 -0.014 0.000 1.213 239 Y HN 0.085 nan 8.280 nan 0.000 0.523 240 G N 0.452 109.332 108.800 0.133 0.000 2.469 240 G HA2 -0.288 4.208 3.960 0.893 0.000 0.220 240 G HA3 -0.288 4.208 3.960 0.893 0.000 0.220 240 G C 1.665 176.674 174.900 0.182 0.000 1.136 240 G CA 1.549 46.740 45.100 0.152 0.000 0.759 240 G HN 0.431 nan 8.290 nan 0.000 0.562 241 S N -0.220 115.558 115.700 0.130 0.000 2.605 241 S HA 0.221 5.227 4.470 0.893 0.000 0.217 241 S C 1.750 176.431 174.600 0.135 0.000 0.958 241 S CA 0.923 59.205 58.200 0.137 0.000 0.919 241 S CB 0.203 63.478 63.200 0.125 0.000 0.780 241 S HN 0.557 nan 8.310 nan 0.000 0.507 242 S N 0.313 116.098 115.700 0.143 0.000 3.019 242 S HA 0.417 5.423 4.470 0.893 0.000 0.258 242 S C 0.272 174.989 174.600 0.194 0.000 1.082 242 S CA -0.517 57.798 58.200 0.192 0.000 0.836 242 S CB -0.377 62.966 63.200 0.237 0.000 0.834 242 S HN 0.362 nan 8.310 nan 0.000 0.457 243 L N 2.704 124.025 121.223 0.163 0.000 2.418 243 L HA 0.448 5.324 4.340 0.893 0.000 0.265 243 L C 0.685 177.536 176.870 -0.032 0.000 1.143 243 L CA -0.539 54.361 54.840 0.101 0.000 0.809 243 L CB 0.644 42.711 42.059 0.013 0.000 1.124 243 L HN 0.331 nan 8.230 nan 0.000 0.456 244 E N 0.947 121.033 120.200 -0.191 0.000 2.452 244 E HA -0.137 4.749 4.350 0.893 0.000 0.261 244 E C 0.420 176.903 176.600 -0.194 0.000 0.987 244 E CA 0.227 56.320 56.400 -0.512 0.000 0.926 244 E CB 0.643 30.138 29.700 -0.342 0.000 0.934 244 E HN 0.405 nan 8.360 nan 0.000 0.452 245 F N 3.191 122.941 119.950 -0.333 0.000 2.171 245 F HA -0.213 4.853 4.527 0.897 0.000 0.300 245 F C 2.478 178.147 175.800 -0.218 0.000 1.090 245 F CA 2.161 60.056 58.000 -0.176 0.000 1.293 245 F CB -0.315 38.636 39.000 -0.081 0.000 1.013 245 F HN 0.593 nan 8.300 nan 0.000 0.486 246 T N -2.817 111.606 114.554 -0.218 0.000 2.951 246 T HA -0.138 4.748 4.350 0.893 0.000 0.268 246 T C 1.726 176.206 174.700 -0.367 0.000 1.073 246 T CA 1.355 63.182 62.100 -0.455 0.000 1.134 246 T CB -0.557 68.243 68.868 -0.114 0.000 0.884 246 T HN 0.421 nan 8.240 nan 0.000 0.479 247 E N 0.891 120.969 120.200 -0.203 0.000 2.077 247 E HA -0.043 4.843 4.350 0.893 0.000 0.193 247 E C 2.146 178.608 176.600 -0.230 0.000 0.989 247 E CA 1.185 57.493 56.400 -0.154 0.000 0.800 247 E CB -0.321 29.309 29.700 -0.116 0.000 0.746 247 E HN 0.458 nan 8.360 nan 0.000 0.452 248 L N 0.926 121.970 121.223 -0.298 0.000 2.017 248 L HA -0.189 4.687 4.340 0.893 0.000 0.208 248 L C 2.235 178.865 176.870 -0.401 0.000 1.073 248 L CA 1.123 55.778 54.840 -0.309 0.000 0.745 248 L CB -0.074 41.830 42.059 -0.259 0.000 0.894 248 L HN 0.141 nan 8.230 nan 0.000 0.432 249 L N -0.851 119.973 121.223 -0.664 0.000 2.191 249 L HA -0.189 4.686 4.340 0.893 0.000 0.212 249 L C 2.367 179.088 176.870 -0.249 0.000 1.103 249 L CA 1.361 55.834 54.840 -0.612 0.000 0.769 249 L CB -0.846 40.565 42.059 -1.080 0.000 0.908 249 L HN 0.304 nan 8.230 nan 0.000 0.438 250 T N 0.124 114.584 114.554 -0.156 0.000 2.821 250 T HA -0.092 4.794 4.350 0.893 0.000 0.267 250 T C 1.983 176.695 174.700 0.020 0.000 1.046 250 T CA 0.965 63.127 62.100 0.103 0.000 1.139 250 T CB -0.133 68.809 68.868 0.122 0.000 0.871 250 T HN 0.212 nan 8.240 nan 0.000 0.454 251 L N 0.865 122.047 121.223 -0.069 0.000 2.046 251 L HA -0.091 4.785 4.340 0.893 0.000 0.208 251 L C 2.658 179.509 176.870 -0.031 0.000 1.077 251 L CA 0.954 55.755 54.840 -0.065 0.000 0.747 251 L CB -0.884 41.102 42.059 -0.122 0.000 0.896 251 L HN 0.161 nan 8.230 nan 0.000 0.432 252 V N 0.152 120.032 119.914 -0.056 0.000 2.343 252 V HA -0.280 4.376 4.120 0.893 0.000 0.247 252 V C 2.261 178.392 176.094 0.062 0.000 1.051 252 V CA 1.843 64.123 62.300 -0.033 0.000 1.036 252 V CB -0.736 31.026 31.823 -0.103 0.000 0.654 252 V HN 0.482 nan 8.190 nan 0.000 0.451 253 N N 0.189 118.956 118.700 0.112 0.000 2.061 253 N HA -0.218 5.058 4.740 0.893 0.000 0.193 253 N C 1.969 177.540 175.510 0.103 0.000 1.030 253 N CA 1.861 55.004 53.050 0.154 0.000 0.856 253 N CB -0.435 38.159 38.487 0.177 0.000 1.023 253 N HN 0.484 nan 8.380 nan 0.000 0.424 254 R N 0.839 121.376 120.500 0.063 0.000 2.062 254 R HA -0.039 4.837 4.340 0.893 0.000 0.229 254 R C 2.053 178.368 176.300 0.023 0.000 1.128 254 R CA 1.354 57.478 56.100 0.040 0.000 0.960 254 R CB -0.050 30.261 30.300 0.018 0.000 0.855 254 R HN -0.017 nan 8.270 nan 0.000 0.432 255 K N -0.156 120.251 120.400 0.012 0.000 2.032 255 K HA -0.097 4.759 4.320 0.893 0.000 0.209 255 K C 1.821 178.404 176.600 -0.028 0.000 1.048 255 K CA 1.720 57.998 56.287 -0.015 0.000 0.927 255 K CB -0.283 32.206 32.500 -0.020 0.000 0.712 255 K HN 0.046 nan 8.250 nan 0.000 0.441 256 V N 0.692 120.622 119.914 0.026 0.000 2.343 256 V HA -0.254 4.402 4.120 0.893 0.000 0.247 256 V C 2.341 178.468 176.094 0.055 0.000 1.051 256 V CA 2.137 64.476 62.300 0.064 0.000 1.036 256 V CB -0.685 31.266 31.823 0.213 0.000 0.654 256 V HN 0.606 nan 8.190 nan 0.000 0.451 257 S N -0.766 114.985 115.700 0.086 0.000 2.447 257 S HA -0.225 4.781 4.470 0.893 0.000 0.233 257 S C 1.879 176.499 174.600 0.032 0.000 1.006 257 S CA 1.486 59.748 58.200 0.104 0.000 0.957 257 S CB -0.286 62.988 63.200 0.123 0.000 0.773 257 S HN 0.707 nan 8.310 nan 0.000 0.507 258 Q N 0.231 120.017 119.800 -0.024 0.000 2.212 258 Q HA 0.098 4.973 4.340 0.893 0.000 0.199 258 Q C 2.404 178.317 176.000 -0.146 0.000 0.950 258 Q CA 0.773 56.537 55.803 -0.065 0.000 0.863 258 Q CB -0.118 28.585 28.738 -0.058 0.000 0.944 258 Q HN 0.631 nan 8.270 nan 0.000 0.465 259 R N 1.013 121.383 120.500 -0.216 0.000 2.075 259 R HA -0.070 4.806 4.340 0.893 0.000 0.232 259 R C 2.057 178.023 176.300 -0.556 0.000 1.126 259 R CA 1.061 56.926 56.100 -0.391 0.000 0.963 259 R CB 0.122 30.035 30.300 -0.644 0.000 0.858 259 R HN 0.096 nan 8.270 nan 0.000 0.435 260 R N -0.058 120.180 120.500 -0.436 0.000 2.096 260 R HA -0.075 4.801 4.340 0.893 0.000 0.235 260 R C 2.301 178.729 176.300 0.214 0.000 1.127 260 R CA 1.476 57.644 56.100 0.114 0.000 0.968 260 R CB -0.283 30.306 30.300 0.481 0.000 0.861 260 R HN 0.118 nan 8.270 nan 0.000 0.440 261 V N 1.518 121.473 119.914 0.069 0.000 2.244 261 V HA -0.218 4.438 4.120 0.893 0.000 0.244 261 V C 1.544 177.605 176.094 -0.055 0.000 1.042 261 V CA 1.988 64.316 62.300 0.046 0.000 1.006 261 V CB -0.469 31.357 31.823 0.005 0.000 0.641 261 V HN 0.199 nan 8.190 nan 0.000 0.446 262 D N -0.157 120.102 120.400 -0.234 0.000 2.172 262 D HA -0.171 5.005 4.640 0.893 0.000 0.196 262 D C 1.127 177.016 176.300 -0.685 0.000 0.999 262 D CA 1.650 55.328 54.000 -0.537 0.000 0.856 262 D CB -0.216 40.082 40.800 -0.837 0.000 0.934 262 D HN 0.533 nan 8.370 nan 0.000 0.453 263 F N -0.237 119.728 119.950 0.025 0.000 2.850 263 F HA 0.220 5.271 4.527 0.873 0.000 0.306 263 F C 0.376 176.342 175.800 0.277 0.000 1.162 263 F CA -1.070 57.017 58.000 0.144 0.000 1.327 263 F CB -0.009 39.095 39.000 0.173 0.000 0.953 263 F HN -0.176 nan 8.300 nan 0.000 0.507 264 C N 1.949 121.428 119.300 0.298 0.000 2.638 264 C HA 0.130 5.126 4.460 0.893 0.000 0.410 264 C C 1.391 176.531 174.990 0.250 0.000 1.404 264 C CA 0.261 59.460 59.018 0.303 0.000 1.651 264 C CB -0.736 27.113 27.740 0.183 0.000 2.495 264 C HN 0.713 nan 8.230 nan 0.000 0.606 265 K N 2.213 122.777 120.400 0.273 0.000 2.438 265 K HA 0.160 5.016 4.320 0.893 0.000 0.206 265 K C -0.345 176.338 176.600 0.138 0.000 1.081 265 K CA -0.171 56.230 56.287 0.190 0.000 1.053 265 K CB 0.294 32.913 32.500 0.198 0.000 0.908 265 K HN 0.637 nan 8.250 nan 0.000 0.556 266 D N 1.261 121.749 120.400 0.146 0.000 2.274 266 D HA 0.150 5.326 4.640 0.893 0.000 0.239 266 D C -1.930 174.358 176.300 -0.020 0.000 1.104 266 D CA -2.433 51.599 54.000 0.054 0.000 0.840 266 D CB 1.796 42.615 40.800 0.032 0.000 1.100 266 D HN -0.222 nan 8.370 nan 0.000 0.477 267 P HA -0.146 nan 4.420 nan 0.000 0.218 267 P C 0.964 178.209 177.300 -0.091 0.000 1.152 267 P CA 1.109 64.184 63.100 -0.041 0.000 0.857 267 P CB 0.322 32.004 31.700 -0.030 0.000 0.787 268 S N -1.352 114.262 115.700 -0.142 0.000 2.522 268 S HA 0.078 5.084 4.470 0.893 0.000 0.227 268 S C 1.760 176.182 174.600 -0.297 0.000 0.986 268 S CA 0.782 58.866 58.200 -0.193 0.000 0.929 268 S CB -0.462 62.624 63.200 -0.190 0.000 0.769 268 S HN 0.172 nan 8.310 nan 0.000 0.529 269 A N 0.650 123.273 122.820 -0.329 0.000 2.275 269 A HA 0.317 5.173 4.320 0.893 0.000 0.212 269 A C 1.650 179.132 177.584 -0.170 0.000 1.201 269 A CA -0.062 51.754 52.037 -0.368 0.000 0.843 269 A CB -0.465 18.340 19.000 -0.324 0.000 0.873 269 A HN 0.425 nan 8.150 nan 0.000 0.492 270 I N 0.141 120.639 120.570 -0.119 0.000 2.069 270 I HA -0.250 4.456 4.170 0.893 0.000 0.237 270 I C 2.484 178.568 176.117 -0.054 0.000 1.053 270 I CA 1.760 63.025 61.300 -0.059 0.000 1.311 270 I CB -0.319 37.656 38.000 -0.042 0.000 1.030 270 I HN 0.383 nan 8.210 nan 0.000 0.398 271 G N 1.005 109.763 108.800 -0.070 0.000 2.956 271 G HA2 -0.034 4.462 3.960 0.893 0.000 0.207 271 G HA3 -0.034 4.462 3.960 0.893 0.000 0.207 271 G C 0.440 175.313 174.900 -0.044 0.000 1.162 271 G CA -0.098 44.975 45.100 -0.045 0.000 0.796 271 G HN 0.256 nan 8.290 nan 0.000 0.527 272 K N 0.986 121.334 120.400 -0.088 0.000 2.201 272 K HA 0.255 5.111 4.320 0.893 0.000 0.278 272 K C 0.813 177.458 176.600 0.075 0.000 1.027 272 K CA -0.538 55.696 56.287 -0.088 0.000 0.909 272 K CB 1.617 33.840 32.500 -0.463 0.000 1.062 272 K HN 0.056 nan 8.250 nan 0.000 0.465 273 K N 2.396 122.897 120.400 0.168 0.000 2.050 273 K HA -0.309 4.547 4.320 0.893 0.000 0.233 273 K C -0.508 176.263 176.600 0.285 0.000 0.929 273 K CA 1.579 58.002 56.287 0.227 0.000 1.037 273 K CB -0.377 32.215 32.500 0.154 0.000 0.663 273 K HN 0.685 nan 8.250 nan 0.000 0.589 274 Q N -0.695 119.361 119.800 0.425 0.000 2.150 274 Q HA -0.057 4.818 4.340 0.893 0.000 0.295 274 Q C -1.734 174.449 176.000 0.305 0.000 1.014 274 Q CA -0.220 55.929 55.803 0.576 0.000 0.616 274 Q CB -1.309 27.832 28.738 0.673 0.000 0.797 274 Q HN 0.243 nan 8.270 nan 0.000 0.323 275 V N 2.180 122.213 119.914 0.198 0.000 2.459 275 V HA 0.578 5.234 4.120 0.893 0.000 0.295 275 V C -1.831 174.335 176.094 0.119 0.000 1.029 275 V CA -1.801 60.588 62.300 0.149 0.000 0.874 275 V CB 1.639 33.528 31.823 0.109 0.000 0.985 275 V HN 0.372 nan 8.190 nan 0.000 0.438 276 P HA 0.309 nan 4.420 nan 0.000 0.272 276 P C -0.825 176.573 177.300 0.164 0.000 1.240 276 P CA -0.264 62.928 63.100 0.154 0.000 0.791 276 P CB 0.546 32.407 31.700 0.269 0.000 0.978 277 C N 3.500 122.900 119.300 0.165 0.000 2.535 277 C HA 0.803 5.799 4.460 0.893 0.000 0.319 277 C C -0.970 174.173 174.990 0.255 0.000 1.171 277 C CA -0.978 58.114 59.018 0.122 0.000 1.394 277 C CB -0.901 26.840 27.740 0.002 0.000 1.990 277 C HN 0.558 nan 8.230 nan 0.000 0.466 278 F N 3.507 123.548 119.950 0.151 0.000 2.425 278 F HA 0.874 5.934 4.527 0.887 0.000 0.331 278 F C -0.022 175.874 175.800 0.158 0.000 1.085 278 F CA -0.668 57.427 58.000 0.159 0.000 1.028 278 F CB 1.237 40.299 39.000 0.103 0.000 1.177 278 F HN 0.895 nan 8.300 nan 0.000 0.487 279 A N 2.159 125.161 122.820 0.304 0.000 2.319 279 A HA 0.599 5.455 4.320 0.893 0.000 0.310 279 A C -0.766 176.983 177.584 0.275 0.000 1.152 279 A CA -0.621 51.534 52.037 0.197 0.000 0.783 279 A CB 0.959 20.082 19.000 0.204 0.000 1.184 279 A HN 0.881 nan 8.150 nan 0.000 0.474 280 S N 2.507 118.353 115.700 0.243 0.000 2.456 280 S HA 0.589 5.595 4.470 0.893 0.000 0.316 280 S C 0.152 174.881 174.600 0.215 0.000 1.089 280 S CA -0.498 57.871 58.200 0.282 0.000 1.101 280 S CB 0.314 63.721 63.200 0.345 0.000 0.995 280 S HN 0.602 nan 8.310 nan 0.000 0.468 281 M N 5.203 124.946 119.600 0.238 0.000 2.685 281 M HA 0.330 5.346 4.480 0.893 0.000 0.355 281 M C -0.568 175.876 176.300 0.240 0.000 1.197 281 M CA -0.096 55.332 55.300 0.213 0.000 0.947 281 M CB 0.267 32.997 32.600 0.217 0.000 1.346 281 M HN 0.393 nan 8.290 nan 0.000 0.516 282 L N 0.197 121.574 121.223 0.257 0.000 2.464 282 L HA 0.236 5.112 4.340 0.893 0.000 0.264 282 L C 1.348 178.363 176.870 0.242 0.000 1.199 282 L CA 0.154 55.184 54.840 0.318 0.000 0.818 282 L CB 0.750 43.015 42.059 0.344 0.000 1.102 282 L HN 0.357 nan 8.230 nan 0.000 0.473 283 T N -3.064 111.611 114.554 0.202 0.000 3.058 283 T HA 0.313 5.199 4.350 0.893 0.000 0.278 283 T C 0.243 174.866 174.700 -0.129 0.000 0.974 283 T CA -0.365 61.763 62.100 0.046 0.000 0.893 283 T CB 0.316 69.202 68.868 0.029 0.000 1.138 283 T HN 0.506 nan 8.240 nan 0.000 0.529 284 K N 0.503 120.757 120.400 -0.243 0.000 2.469 284 K HA 0.571 5.427 4.320 0.893 0.000 0.268 284 K C -1.153 175.402 176.600 -0.076 0.000 1.027 284 K CA -1.081 54.992 56.287 -0.356 0.000 0.893 284 K CB 2.036 34.000 32.500 -0.894 0.000 1.460 284 K HN -0.075 nan 8.250 nan 0.000 0.449 285 K N 1.008 121.381 120.400 -0.045 0.000 2.185 285 K HA 0.332 5.188 4.320 0.893 0.000 0.271 285 K C -0.906 175.744 176.600 0.084 0.000 1.013 285 K CA -0.590 55.713 56.287 0.027 0.000 0.943 285 K CB 0.571 33.099 32.500 0.046 0.000 0.998 285 K HN 0.234 nan 8.250 nan 0.000 0.468 286 L N 3.216 124.411 121.223 -0.047 0.000 2.376 286 L HA 0.343 5.219 4.340 0.893 0.000 0.275 286 L C -1.320 175.224 176.870 -0.543 0.000 0.987 286 L CA -0.159 54.586 54.840 -0.158 0.000 0.828 286 L CB 1.151 43.120 42.059 -0.150 0.000 1.249 286 L HN 0.618 nan 8.230 nan 0.000 0.409 287 H N 4.708 123.498 119.070 -0.468 0.000 2.690 287 H HA 0.410 5.502 4.556 0.894 0.000 0.368 287 H C -1.112 173.690 175.328 -0.876 0.000 1.150 287 H CA -0.381 55.260 56.048 -0.679 0.000 1.174 287 H CB 1.888 31.105 29.762 -0.908 0.000 1.684 287 H HN 0.530 nan 8.280 nan 0.000 0.538 288 F N 1.761 121.587 119.950 -0.205 0.000 2.883 288 F HA 0.207 5.269 4.527 0.892 0.000 0.312 288 F C -0.033 175.704 175.800 -0.104 0.000 1.246 288 F CA -0.665 57.260 58.000 -0.125 0.000 1.238 288 F CB -0.615 38.352 39.000 -0.054 0.000 1.195 288 F HN 0.286 nan 8.300 nan 0.000 0.526 289 F N 1.379 121.427 119.950 0.163 0.000 2.595 289 F HA 0.206 5.270 4.527 0.895 0.000 0.359 289 F C -1.512 174.339 175.800 0.085 0.000 1.147 289 F CA -2.410 55.650 58.000 0.101 0.000 1.341 289 F CB -0.441 38.578 39.000 0.032 0.000 1.104 289 F HN 0.031 nan 8.300 nan 0.000 0.603 290 P HA -0.013 nan 4.420 nan 0.000 0.261 290 P C -0.756 176.613 177.300 0.116 0.000 1.183 290 P CA 0.146 63.332 63.100 0.143 0.000 0.761 290 P CB 0.248 32.014 31.700 0.109 0.000 0.785 291 K N 1.625 122.071 120.400 0.078 0.000 2.270 291 K HA 0.349 5.205 4.320 0.893 0.000 0.276 291 K C 0.483 177.103 176.600 0.034 0.000 1.023 291 K CA -0.266 56.054 56.287 0.055 0.000 0.955 291 K CB 0.750 33.268 32.500 0.029 0.000 0.975 291 K HN 0.313 nan 8.250 nan 0.000 0.471 292 S N 1.445 117.160 115.700 0.024 0.000 2.549 292 S HA 0.151 5.157 4.470 0.893 0.000 0.297 292 S C -0.204 174.398 174.600 0.004 0.000 1.115 292 S CA -0.842 57.365 58.200 0.012 0.000 1.059 292 S CB 0.896 64.098 63.200 0.004 0.000 1.046 292 S HN 0.683 nan 8.310 nan 0.000 0.506 293 N N 0.000 118.702 118.700 0.003 0.000 1.763 293 N HA 0.000 5.276 4.740 0.893 0.000 0.220 293 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 293 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667